(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride

C13H25Cl3PZr- — CID 173325419

IUPAC(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride
SMILESCP(C)CC(C1=[C-]CC=C1)C(C)(C)C.Cl.Cl.Cl.[Zr]
InChIInChI=1S/C13H22P.3ClH.Zr/c1-13(2,3)12(10-14(4)5)11-8-6-7-9-11;;;;/h6,8,12H,7,10H2,1-5H3;3*1H;/q-1;;;;
InChIKeyIHRMUAOSQUVILR-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.34
Rot. Bonds3

About (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride

(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride (PubChem CID 173325419) has the molecular formula C13H25Cl3PZr- and a molecular weight of 409.90 g/mol. Its IUPAC name is (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride.

Molecular Properties

Compound Name(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride
PubChem CID173325419
Molecular FormulaC13H25Cl3PZr-
Molecular Weight409.90 g/mol
Exact Mass406.98
IUPAC Name(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride
SMILESCP(C)CC(C1=[C-]CC=C1)C(C)(C)C.Cl.Cl.Cl.[Zr]
InChIInChI=1S/C13H22P.3ClH.Zr/c1-13(2,3)12(10-14(4)5)11-8-6-7-9-11;;;;/h6,8,12H,7,10H2,1-5H3;3*1H;/q-1;;;;
InChIKeyIHRMUAOSQUVILR-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;hafnium;trihydrochloride
CID 173325393
(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide
CID 173325301
2-cyclopenta-1,4-dien-1-ylpropyl(dimethyl)phosphane;zirconium;trihydrochloride
CID 173325373
(2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride
CID 173325290
(2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide
CID 173325284
bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride
CID 87652986
bis(2-propan-2-ylcyclopenta-1,3-diene);vanadium(2+)
CID 18368656
manganese(2+);bis(2-propan-2-ylcyclopenta-1,3-diene)
CID 68843946
2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride
CID 175020191
sodium 2-butan-2-ylcyclopenta-1,3-diene
CID 23120725
CID 173337639
CID 173337639
tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+)
CID 23120720

Frequently Asked Questions

What is the IUPAC name of (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride?
The IUPAC name of (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride (CID 173325419) is (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride.
What is the SMILES notation for (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride?
The canonical SMILES for (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride is CP(C)CC(C1=[C-]CC=C1)C(C)(C)C.Cl.Cl.Cl.[Zr].
What is the InChIKey of (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride?
The InChIKey is IHRMUAOSQUVILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22P.3ClH.Zr/c1-13(2,3)12(10-14(4)5)11-8-6-7-9-11;;;;/h6,8,12H,7,10H2,1-5H3;3*1H;/q-1;;;;.
What are the key properties of (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride?
(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride has a molecular weight of 409.90 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride is sourced from PubChem (CID 173325419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).